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O

Olexandr Isayev

carnegie mellon university

55H指数
275论文数
1.8W被引数
收录论文 72
发表时间
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Application Notes in JCIM: A Home for Data, Software, and Web-Based Services in Cheminformatics and Molecular Modeling
errJournal of Chemical Information and Modeling
IF5.3
err2026-09-14
err0
PREAI
errAriane Nunes Alves; Rommie E. Amaro; Yee Siew Choong; Zoe Cournia; Xiao He; Olexandr Isayev; Johannes Kirchmair; John Kitchin; Kevin J. Naidoo; Duc Nguyen; Giulia Palermo; Thereza A. Soares; Guo-Wei Wei; Tong Zhu; Kenneth M. Merz, Jr.
err分享
err收藏
Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry推动理论化学与计算化学中的可重复性和开放数据
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-23
err0
errOAAI
errRommie E. Amaro; Victor Batista; Jochen Blumberger; Yee Siew Choong; Clémence Corminboeuf; Zoe Cournia; Qiang Cui; Marco De Vivo; Francesco A. Evangelista; Yi Qin Gao; Debashree Ghosh; Xiao He; Olexandr Isayev; Syma Khalid; Johannes Kirchmair; John R. Kitchin; Haiyan Liu; Kevin J. Naidoo; Duc Nguyen; Ariane Nunes Alves; Giulia Palermo; Brett Savoie; Thereza A. Soares; Pratyush Tiwary; Guowei Wei; Xiao Zheng; Tong Zhu; Kenneth M. Merz Jr.; Laura Gagliardi
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AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group ElementsAIQM3：在七个主族元素上以半经验速度实现耦合簇精度
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-14
err0
PREAI
errYuxinxin Chen; Yi-Fan Hou; Roman Zubatyuk; Olexandr Isayev; Pavlo O. Dral
err分享
err收藏
Machine learning interatomic potentials at the centennial crossroads of quantum mechanics量子力学百年十字路口的机器学习原子间势
errNature Computational Science
IF18.3
err2025-12-22
err0
PREAI
errBhupalee Kalita; Hatice Gokcan; Olexandr Isayev
err分享
err收藏
AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell ChemistryAIMNet2-NSE：一种适用于开壳化学的可转移反应性神经网络势能
errAngewandte Chemie International Edition
IF16.9
err2025-12-16
err0
errOAAI
errDr. Bhupalee Kalita; Dr. Roman Zubatyuk; Dr. Dylan M. Anstine; Dr. Maike Bergeler; Dr. Volker Settels; Dr. Conrad Stork; Dr. Sebastian Spicher; Dr. Olexandr Isayev
err分享
err收藏
Machine Learning anomaly detection of automated HPLC experiments in the Cloud Laboratory云端实验室中自动化HPLC实验的机器学习异常检测
errDigital Discovery
IF5.6
err2025-10-29
err0
errOAAI
errFilipp Gusev; Benjamin C Kline; Ryan Quinn; Anqin Xu; Ben Smith; Brian Frezza; Olexandr Isayev
err分享
err收藏
AQuaRef: machine learning accelerated quantum refinement of protein structuresAQuaRef：机器学习加速的蛋白质结构量子精修
errNature Communications
IF15.7
err2025-10-17
err0
errOAAI
errRoman Zubatyuk; Malgorzata Biczysko; Kavindri Ranasinghe; Nigel W. Moriarty; Hatice Gokcan; Holger Kruse; Billy K. Poon; Paul D. Adams; Mark P. Waller; Adrian E. Roitberg; Olexandr Isayev; Pavel V. Afonine
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Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials使用AIMNet2神经网络势能的高效分子晶体结构预测与稳定性评估
errCrystal Growth & Design
IF3.4
err2025-10-14
err0
errOAAI
errKamal Singh Nayal; Dana O’Connor; Roman Zubatyuk; Dylan M. Anstine; Yi Yang; Rithwik Tom; Wenda Deng; Kehan Tang; Noa Marom; Olexandr Isayev
err分享
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Fast and Accurate Ring Strain Energy Predictions with Machine Learning and Application in Strain-Promoted Reactions基于机器学习的快速精确环应变能预测及其在应变促进反应中的应用
errJACS Au
IF8.7
err2025-10-13
err0
errOAAI
errZhen Liu; Jessica Vinskus; Yue Fu; Peng Liu; Kevin J. T. Noonan; Olexandr Isayev
err分享
err收藏
Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials利用神经网络势能预测分子内环化反应路径的选择性
errJournal of Chemical Theory and Computation
IF5.5
err2025-10-09
err0
PREAI
errNicholas Casetti; Dylan Anstine; Olexandr Isayev; Connor W. Coley
err分享
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GEOM-Drugs Revisited: Toward More Chemically Accurate Benchmarks for 3D Molecule GenerationGEOM-Drugs 再探：迈向更化学精确的 3D 分子生成基准
errDigital Discovery
IF5.6
err2025-10-03
err0
errOAAI
errFilipp Nikitin; Ian Dunn; David Ryan Koes; Olexandr Isayev
err分享
err收藏
High-Throughput Electronic Property Prediction of Cyclic Molecules with 3D-Enhanced Machine Learning基于3D增强机器学习的高通量环状分子电学性质预测
errChem. Sci.
IF7.4
err2025-10-03
err0
errOAAI
errPeikun Zheng; Olexandr Isayev
err分享
err收藏
All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric Models《并非所有闪光之物都是金子：对蛋白质化学计量学模型严格评估的重要性》
errJournal of Chemical Information and Modeling
IF5.3
err2025-09-03
err0
errOAAI
errPolina Avdiunina; Shamieraah Jamal; Filipp Gusev; Olexandr Isayev
err分享
err收藏
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-11-05
err4
errOAAI
errLi, Fengling; Ackloo, Suzanne; Arrowsmith, Cheryl H.; Ban, Fuqiang; Barden, Christopher J.; Beck, Hartmut; Beranek, Jan; Berenger, Francois; Bolotokova, Albina; Bret, Guillaume; Breznik, Marko; Carosati, Emanuele; Chau, Irene; Chen, Yu; Cherkasov, Artem; Della Corte, Dennis; Denzinger, Katrin; Dong, Aiping; Draga, Sorin; Dunn, Ian; Edfeldt, Kristina; Edwards, Aled; Eguida, Merveille; Eisenhuth, Paul; Friedrich, Lukas; Fuerll, Alexander; Gardiner, Spencer S.; Gentile, Francesco; Ghiabi, Pegah; Gibson, Elisa; Glavatskikh, Marta; Gorgulla, Christoph; Guenther, Judith; Gunnarsson, Anders; Gusev, Filipp; Gutkin, Evgeny; Halabelian, Levon; Harding, Rachel J.; Hillisch, Alexander; Hoffer, Laurent; Hogner, Anders; Houliston, Scott; Irwin, John J.; Isayev, Olexandr; Ivanova, Aleksandra; Jacquemard, Celien; Jarrett, Austin J.; Jensen, Jan H.; Kireev, Dmitri; Kleber, Julian; Koby, S. Benjamin; Koes, David; Kumar, Ashutosh; Kurnikova, Maria G.; Kutlushina, Alina; Lessel, Uta; Liessmann, Fabian; Liu, Sijie; Lu, Wei; Meiler, Jens; Mettu, Akhila; Minibaeva, Guzel; Moretti, Rocco; Morris, Connor J.; Narangoda, Chamali; Noonan, Theresa; Obendorf, Leon; Pach, Szymon; Pandit, Amit; Perveen, Sumera; Poda, Gennady; Polishchuk, Pavel; Puls, Kristina; Puetter, Vera; Rognan, Didier; Roskams-Edris, Dylan; Schindler, Christina; Sindt, Francois; Spiwok, Vojtech; Steinmann, Casper; Stevens, Rick L.; Talagayev, Valerij; Tingey, Damon; Vu, Oanh; Walters, W. Patrick; Wang, Xiaowen; Wang, Zhenyu; Wolber, Gerhard; Wolf, Clemens Alexander; Wortmann, Lars; Zeng, Hong; Zepeda, Carlos A.; Zhang, Kam Y. J.; Zhang, Jixian; Zheng, Shuangjia; Schapira, Matthieu
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ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment PotentialsANI/EFP: 在具有有效碎片电位的ANI神经网络中对远程相互作用进行建模
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-10-01
err1
PREAI
errHaghiri, Shahed; Rojas, Claudia Viquez; Bhat, Sriram; Isayev, Olexandr; Slipchenko, Lyudmila
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err收藏
Discovery of Crystallizable Organic Semiconductors with Machine Learning用机器学习发现可结晶的有机半导体
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-07-25
err0
errOAAI
errJohnson, Holly M.; Gusev, Filipp; Dull, Jordan T.; Seo, Yejoon; Priestley, Rodney D.; Isayev, Olexandr; Rand, Barry P.
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err收藏
Machine Learning of Reactive Potentials反应电位的机器学习
errANNUAL REVIEW OF PHYSICAL CHEMISTRY
IF11.7
err2024-06-28
err7
PREAI
errYang, Yinuo; Zhang, Shuhao; Ranasinghe, Kavindri D.; Isayev, Olexandr; Roitberg, Adrian E.
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err收藏
Editorial: Machine Learning in Materials Science社论: 材料科学中的机器学习
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-05-27
err0
errOAAI
errMerz, Kenneth M.; Choong, Yee Siew; Cournia, Zoe; Isayev, Olexandr; Soares, Thereza A.; Wei, Guo-Wei; Zhu, Feng
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Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential探索具有一般反应性机器学习潜力的凝聚相化学的前沿
errNATURE CHEMISTRY
IF20.2
err2024-03-07
err22
errOAAI
errZhang, Shuhao; Makos, Malgorzata Z.; Jadrich, Ryan B.; Kraka, Elfi; Barros, Kipton; Nebgen, Benjamin T.; Tretiak, Sergei; Isayev, Olexandr; Lubbers, Nicholas; Messerly, Richard A.; Smith, Justin S.
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MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and WorkflowsMLatom 3: 用于机器学习增强的计算化学模拟和工作流程的平台
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-01-25
err20
errOAAI
errDral, Pavlo O.; Ge, Fuchun; Hou, Yi-Fan; Zheng, Peikun; Chen, Yuxinxin; Barbatti, Mario; Isayev, Olexandr; Wang, Cheng; Xue, Bao-Xin; Pinheiro Jr, Max; Su, Yuming; Dai, Yiheng; Chen, Yangtao; Zhang, Lina; Zhang, Shuang; Ullah, Arif; Zhang, Quanhao; Ou, Yanchi
err分享
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研究方向

暂时未获取到该数据
合作学者
合作期刊
A
Aron Walsh
H 指数: 126 · 论文数: 985
T
Tatsuhiko Tsunoda
H 指数: 120 · 论文数: 593
C
C.H. Arrowsmith
H 指数: 112 · 论文数: 3.1K
T
Timothy M. Willson
H 指数: 110 · 论文数: 418
S
Shuang Zhang
H 指数: 101 · 论文数: 1.1K
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